tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate

C9H17F3O4S2 — CID 18547638

IUPACtert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
SMILESCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17OS.CHF3O3S/c1-7(9)6-10(5)8(2,3)4;2-1(3,4)8(5,6)7/h6H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyUQDBPSYMKMYXFW-UHFFFAOYSA-M
MW310.36 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate

tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547638) has the molecular formula C9H17F3O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547638
Molecular FormulaC9H17F3O4S2
Molecular Weight310.36 g/mol
Exact Mass310.05
IUPAC Nametert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
SMILESCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17OS.CHF3O3S/c1-7(9)6-10(5)8(2,3)4;2-1(3,4)8(5,6)7/h6H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyUQDBPSYMKMYXFW-UHFFFAOYSA-M
XLogP1.67
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate (CID 18547638) is tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate is CC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is UQDBPSYMKMYXFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17OS.CHF3O3S/c1-7(9)6-10(5)8(2,3)4;2-1(3,4)8(5,6)7/h6H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate?
tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 310.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).